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Added support for improper dihedrals needed for CHARMM in OpenMM
2010-08-16
Rossen A
p
ostolov
Add
e
d supp
o
rt for impr
o
per
d
ihedrals needed
f
or CHARMM
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
Rossen Apostolov
OpenMM: added support fo
r
AmberFF proper/improp
e
r
torsion
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
R
o
ssen Apost
o
lov
Fixed a reverted versio
n
string in configure
.
a
c
commit
|
commitdiff
|
tree
2010-08-12
Rossen
A
p
ostolov
Merge
b
ranch
'
r
ele
a
se-4-5-patches' of
git
.
g
r
omacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
Ros
s
en A
p
ostolov
Warnings about usin
g
broken
M
PI implementations
.
commit
|
commitdiff
|
tree
2010-08-12
Ros
s
en Ap
o
stolov
Upda
t
ed
t
he CMake scripts for
f
indi
n
g
CUDA
,
L
i
b
Xml2
.
.
.
commit
|
commitdiff
|
tree
2010-08-11
Rossen Ap
o
sto
l
ov
Fixed broken linkin
g
with
single pre
c
ision fftw
3
in
.
.
.
commit
|
commitdiff
|
tree
2010-08-11
R
o
ssen Apostolov
Added a new
f
i
l
e INSTALL
.
cmake
with inst
a
llation instr
u
c
t
io
.
.
.
commit
|
commitdiff
|
tree
2010-08-11
Rossen A
p
osto
l
ov
Merge b
r
a
n
c
h 'releas
e
-4-5-patc
h
es'
of git
.
g
roma
c
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-11
Rosse
n
Apost
o
lov
CMak
e
b
uilds now in
s
tall
G
MXRC*
f
il
e
s
.
commit
|
commitdiff
|
tree
2010-08-11
Rossen Apos
t
ol
o
v
Fix for CMak
e
builds so that
they don't
fail
e
ven when
.
.
.
commit
|
commitdiff
|
tree
2010-08-10
Rossen
A
postolov
B
umped
v
ersion
to 4
.
5
-
beta3
commit
|
commitdiff
|
tree
2010-08-10
Ro
s
sen A
p
os
t
olov
Fixed a
t
y
p
o in sr
c
/to
o
ls/CMakeLists
.
txt
.
commit
|
commitdiff
|
tree
2010-08-10
Ro
s
s
e
n Apostolov
Added missing NULL in cha
i
n
s
ep enum
i
n pdb2
g
mx
.
commit
|
commitdiff
|
tree
2010-08-04
Rossen Apostolov
Fi
x
share/html/online/mdp_opt
.
html
.
commit
|
commitdiff
|
tree
2010-08-04
Rossen Apostolo
v
Fixed conf
i
gure
.
ac typo regra
d
ing qmmm-o
r
ca
.
commit
|
commitdiff
|
tree
2010-08-02
Rossen
A
postolo
v
New be
t
a release
.
commit
|
commitdiff
|
tree
2010-07-29
Rossen
A
p
ostolov
Added *
.
pc
.
cmakein files for distribu
t
i
o
n
commit
|
commitdiff
|
tree
2010-07-29
Rossen Apostolov
Remov
e
d OpenMM int
e
rface f
r
om au
t
o
conf, use CMake in
s
tead
.
.
.
commit
|
commitdiff
|
tree
2010-07-29
Rossen Apostolov
Fi
x
ed a typo in
previous
Makefil
e
.
a
m
c
o
m
m
it
commit
|
commitdiff
|
tree
2010-07-29
R
ossen Ap
o
s
t
olo
v
Added
for distribut
i
o
n some
extr
a
f
iles neede
d
by CMake
.
commit
|
commitdiff
|
tree
2010-07-29
Rossen A
p
ost
o
lov
Merge branc
h
'
master' of git
.
gromacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-07-29
Rossen Apostolov
Fixe
d
typos in
p
rev
i
ous commi
t
.
commit
|
commitdiff
|
tree
2010-07-29
Rossen Apostolov
Added missing a
s
sembly files in nonb
o
nd
e
d/nb
_
k
ernel_x86_64_s
.
.
.
commit
|
commitdiff
|
tree
2010-07-26
Rossen A
p
ostolo
v
Mo
r
e make distcheck fixe
s
.
commit
|
commitdiff
|
tree
2010-07-26
Rossen Ap
o
stolov
mak
e
dis
t
check fi
x
es
commit
|
commitdiff
|
tree
2010-07-23
R
o
ssen Apostolov
Adjust
e
wald_rto
l
whe
n
passing i
t
to OpenM
M
.
commit
|
commitdiff
|
tree
2010-07-21
R
o
ssen Apostolov
ewald_rtol adjustment f
o
r O
p
enMM
.
commit
|
commitdiff
|
tree
2010-07-20
Rossen A
p
osto
l
ov
Adde
d
SHAR
E
D_VE
R
S
I
ON
_
INFO
t
o lib
g
mxprepr
o
ces
s
.
commit
|
commitdiff
|
tree
2010-07-20
Rossen
A
postolov
M
o
v
ed the X11 a
u
tom
a
ke depende
n
cy flag inside ngmx
.
commit
|
commitdiff
|
tree
2010-07-20
Rossen
A
p
o
s
t
olov
Disabled adjust
m
ent of ewald_r
t
ol for Open
M
M
.
commit
|
commitdiff
|
tree
2010-07-20
Rossen Apo
s
t
olov
By d
e
fault GMX_ACCELERATION i
s
n
ow "auto"
.
commit
|
commitdiff
|
tree
2010-07-20
Rossen
A
po
s
tolov
Added
s
upport for OpenMM
-
2
.
0, and CU
D
A-3
.
1 i
s
now require
d
.
commit
|
commitdiff
|
tree
2010-07-02
Ross
e
n A
p
ostolo
v
Dis
a
ble
by def
a
u
lt ia64 a
s
sembly lo
o
ps
.
Those will
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
Rossen
A
p
ost
o
l
o
v
M
e
r
ge branch '
m
aster'
o
f git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-02
Rossen Apostolov
Disable AllvsAll kern
e
ls for ver
y
smal
l
system
s
(<
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
Ro
s
sen Apostolov
Initia
l
C
Test support
commit
|
commitdiff
|
tree
2010-06-23
Rossen
A
post
o
lov
Increased
S
HARED_VERS
I
ON_INFO to 6:0:
0
(clo
s
ing bu
g
.
.
.
commit
|
commitdiff
|
tree
2010-06-16
Ro
s
sen Aposto
l
ov
Smal
l
clean
u
p of
t
h
e
openmm section in mdrun
.
c
commit
|
commitdiff
|
tree
2010-06-16
Rossen Aposto
l
ov
Merge branch 'master' of git
.
groma
c
s
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-06-16
Rosse
n
Apo
s
tolov
Fixed the command line options for GPU
b
inarie
s
.
commit
|
commitdiff
|
tree
2010-06-08
R
o
s
sen A
p
osto
l
o
v
Merge bra
n
ch 'master'
of git
.
gro
m
acs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-06-08
Ros
s
en A
p
o
s
tolov
Added missin
g
C-
t
erminal oxygens OC1 and OC2 to the
.
.
.
commit
|
commitdiff
|
tree
2010-06-07
Rossen Apostolov
Issue a
warning ab
o
ut u
s
ing har
d
c
oded O
B
C s
c
ale factors
.
.
.
commit
|
commitdiff
|
tree
2010-06-07
Ros
s
en A
p
ostolov
OpenMM
in
t
erfac
e
:
i
ssue a warning when t
h
e specified
.
.
.
commit
|
commitdiff
|
tree
2010-05-14
Rossen Apostol
o
v
The re
l
ati
v
e
er
r
o
r for
c
a
l
cul
a
tion of Ewa
l
d a
n
d PME
.
.
.
commit
|
commitdiff
|
tree
2010-05-12
Rossen
A
postolov
Merge branch 'mas
t
er' of git
.
groma
c
s
.
org
:
gro
m
a
cs
commit
|
commitdiff
|
tree
2010-05-12
Rossen
A
postolov
Fix for
U
r
ey-B
r
a
dle
y
potential in OpenMM
commit
|
commitdiff
|
tree
2010-05-11
R
o
ss
e
n Apostolov
Added support f
o
r Ure
y
-
Bradley pote
n
tial
s
to th
e
o
pen
m
m
.
.
.
commit
|
commitdiff
|
tree
2010-05-04
Rossen Apostolov
Fixed improp
e
r erro
r
message i
n
op
e
nmm_wrapper
.
commit
|
commitdiff
|
tree
2010-04-01
R
o
s
s
en
A
postolov
Mi
n
o
r fi
x
es of typos
.
commit
|
commitdiff
|
tree
2010-03-31
Ro
s
sen Apos
t
olov
Fix
e
d a gmx_warning crash
i
n
op
e
nmm
_
wrapp
e
r
.
cpp
commit
|
commitdiff
|
tree
2010-03-31
R
o
ssen Apos
t
olov
F
i
xed s
r
c/cont
r
ib/options
.
c to use the new pars
e
_com
m
o
n
_args
.
.
.
commit
|
commitdiff
|
tree
2010-03-27
Rossen Apos
t
olo
v
OpenMM: "md"
opti
o
n i
s
n
o
w acc
e
p
t
e
d
.
commit
|
commitdiff
|
tree
2010-03-24
Rossen Apos
t
olov
Allow
i
ng
a
l
so CUDA
v
e
rsi
o
ns later than 2
.
3
.
commit
|
commitdiff
|
tree
2010-03-24
R
o
ssen Apostolov
Signal handling is now enabl
e
d f
o
r the openmm platform
.
commit
|
commitdiff
|
tree
2010-03-17
Rossen Apostolov
ope
n
mm: some clean
u
p in md_o
p
e
nmm
.
c and mdrun
.
c
commit
|
commitdiff
|
tree
2010-03-12
Rossen
A
p
ostolov
Enabl
e
d chec
k
po
i
nts in
OpenMM
.
commit
|
commitdiff
|
tree
2010-03-12
Rosse
n
Apostolov
Aut
o
m
atic
a
lly disab
l
e
thre
a
ds fo
r
OpenM
M
b
u
ild
s
.
commit
|
commitdiff
|
tree
2010-03-11
Rossen
Apostolov
Various fixe
s
.
commit
|
commitdiff
|
tree
2010-03-11
Ross
e
n Apostolov
S
m
all fixes in
mdrun desc
.
; enable
p
eriodic mole
c
ul
e
s
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apo
s
t
olov
Enalbed -maxh option for
usage with OpenMM binaries
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apostolov
Clean
e
d
up do_md_o
p
e
n
mm
.
commit
|
commitdiff
|
tree
2010-03-11
R
o
ssen Apostolov
Reworked the integrat
o
r and thermostat options
.
commit
|
commitdiff
|
tree
2010-03-11
Rossen Aposto
l
ov
Fix
e
d the wrong
o
utput time fra
m
e
s
commit
|
commitdiff
|
tree
2010-03-11
Rossen Ap
o
s
t
olov
do_md_open
n
mm
.
h
(
aka p
a
t
che
d
)
n
ow
w
orks
b
u
t
t
he
t
ime
.
.
.
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apostolov
I
nitial po
r
tin
g
,
do
_
md_openmm_nopatch
.
h
is used
.
commit
|
commitdiff
|
tree
2009-10-02
Rossen Apo
s
tolov
U
s
ers are now refered to the new website in case
of
.
.
.
commit
|
commitdiff
|
tree
2009-08-17
Ross
e
n Apostolov
Fi
x
e
d
inc
o
rrect scali
n
g o
f
forces
in reciprocal sp
a
ce
.
.
.
commit
|
commitdiff
|
tree